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MassBank Record: EQ356609

Haloperidol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ356609
RECORD_TITLE: Haloperidol; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3566

CH$NAME: Haloperidol
CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H23ClFNO2
CH$EXACT_MASS: 375.14013
CH$SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
CH$LINK: CAS 52-86-8
CH$LINK: CHEBI 5613
CH$LINK: KEGG C01814
CH$LINK: PUBCHEM CID:3559
CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3438
CH$LINK: COMPTOX DTXSID4034150

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 376.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 376.1474
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00b9-9100000000-8779758823471091566a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.0229 C4H3+ 1 51.0229 -0.13
  53.0022 C3HO+ 1 53.0022 0.73
  57.0135 C3H2F+ 1 57.0135 0.09
  59.0291 C3H4F+ 1 59.0292 -0.42
  61.0072 C5H+ 1 61.0073 -1.42
  62.0151 C5H2+ 1 62.0151 -0.83
  63.023 C5H3+ 1 63.0229 0.53
  65.0386 C5H5+ 1 65.0386 -0.1
  68.0057 C4HF+ 1 68.0057 0.59
  69.0135 C4H2F+ 1 69.0135 0.08
  71.0292 C4H4F+ 1 71.0292 0.21
  74.0151 C6H2+ 1 74.0151 0.12
  75.0229 C6H3+ 1 75.0229 -0.62
  76.0306 C6H4+ 1 76.0308 -1.73
  79.0178 C5H3O+ 1 79.0178 0.11
  83.0292 C5H4F+ 1 83.0292 0.06
  89.0022 C6HO+ 1 89.0022 -0.12
  89.0386 C7H5+ 1 89.0386 0.6
  93.0336 C6H5O+ 2 93.0335 0.95
  95.0292 C6H4F+ 1 95.0292 0.27
  99.0242 C5H4FO+ 2 99.0241 1.22
  102.0464 C8H6+ 1 102.0464 -0.11
  109.0449 C7H6F+ 1 109.0448 0.69
  111.0442 C6H7O2+ 2 111.0441 0.94
  113.0397 C6H6FO+ 2 113.0397 0.18
  115.0542 C9H7+ 1 115.0542 -0.06
  120.0369 C8H5F+ 1 120.037 -0.83
  123.0353 C6H4FN2+ 1 123.0353 0.14
  124.0323 C4H8ClFN+ 2 124.0324 -0.34
  128.0622 C10H8+ 1 128.0621 0.92
  146.0527 C10H7F+ 1 146.0526 0.69
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0151 1711585.5 5
  51.0229 539340.8 1
  53.0022 6407830 20
  57.0135 1252201.8 4
  59.0291 633999.8 2
  61.0072 790689 2
  62.0151 414639.1 1
  63.023 1489526.4 4
  65.0386 1615635.1 5
  68.0057 574538 1
  69.0135 11774724 37
  71.0292 4905242.5 15
  74.0151 121732952 392
  75.0229 309847904 999
  76.0306 345844.3 1
  79.0178 1264458 4
  83.0292 1770096.5 5
  89.0022 987298.1 3
  89.0386 940453.6 3
  93.0336 1019479.1 3
  95.0292 27524738 88
  99.0242 773685.6 2
  102.0464 825111.5 2
  109.0449 620419.3 2
  111.0442 709533.8 2
  113.0397 30326780 97
  115.0542 1147692 3
  120.0369 324302.9 1
  123.0353 58613992 188
  124.0323 393923.2 1
  128.0622 598824.9 1
  146.0527 329388.1 1
//

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